@MOLECULE 2,5,5-trimethylhexan-2-one 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9607 -0.5758 -1.4403 C.3 1 UNL111 -0.4662 2 C -1.9511 0.0059 -0.0164 C.3 1 UNL111 0.1294 3 C -2.3455 1.4895 -0.0608 C.3 1 UNL111 -0.4661 4 C -2.9824 -0.7581 0.8353 C.3 1 UNL111 -0.4684 5 C -0.5577 -0.1753 0.6315 C.3 1 UNL111 -0.3007 6 C 0.5345 0.6317 -0.0709 C.3 1 UNL111 -0.2698 7 C 1.9603 -0.0127 0.0327 C.2 1 UNL111 0.2307 8 O 2.2551 0.0512 1.3473 O.2 1 UNL111 -0.2339 9 C 1.9802 -1.4733 -0.4483 C.3 1 UNL111 -0.4856 10 C 2.9431 0.8441 -0.7871 C.3 1 UNL111 -0.4934 11 H -1.3166 -0.0054 -2.1166 H 1 UNL111 0.1414 12 H -1.6127 -1.6137 -1.4481 H 1 UNL111 0.1441 13 H -2.9691 -0.5627 -1.8664 H 1 UNL111 0.1448 14 H -3.3208 1.6253 -0.5403 H 1 UNL111 0.1443 15 H -2.4097 1.9138 0.9469 H 1 UNL111 0.1466 16 H -1.6213 2.0869 -0.6221 H 1 UNL111 0.1428 17 H -2.7584 -1.8288 0.8685 H 1 UNL111 0.1442 18 H -3.0003 -0.3896 1.8658 H 1 UNL111 0.1456 19 H -3.9925 -0.6462 0.4292 H 1 UNL111 0.1446 20 H -0.6012 0.1137 1.6990 H 1 UNL111 0.1476 21 H -0.3057 -1.2533 0.6354 H 1 UNL111 0.1495 22 H 0.3104 0.7447 -1.1488 H 1 UNL111 0.1530 23 H 0.5795 1.6521 0.3539 H 1 UNL111 0.1497 24 H 1.3408 -1.6169 -1.3219 H 1 UNL111 0.1512 25 H 2.9949 -1.7852 -0.7170 H 1 UNL111 0.1536 26 H 1.6362 -2.1501 0.3444 H 1 UNL111 0.1600 27 H 2.6981 0.8284 -1.8521 H 1 UNL111 0.1496 28 H 2.9390 1.8844 -0.4459 H 1 UNL111 0.1554 29 H 3.9673 0.4748 -0.6693 H 1 UNL111 0.1561 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 10 29 1